acetic acid;3-chloropropane-1,2-diol

C5H11ClO4 — CID 71360142

IUPACacetic acid;3-chloropropane-1,2-diol
SMILESCC(=O)O.OCC(O)CCl
InChIInChI=1S/C3H7ClO2.C2H4O2/c4-1-3(6)2-5;1-2(3)4/h3,5-6H,1-2H2;1H3,(H,3,4)
InChIKeyKDRNUUNCAZHOOH-UHFFFAOYSA-N
MW170.59 g/mol
LogP-0.33
Rot. Bonds2

About acetic acid;3-chloropropane-1,2-diol

acetic acid;3-chloropropane-1,2-diol (PubChem CID 71360142) has the molecular formula C5H11ClO4 and a molecular weight of 170.59 g/mol. Its IUPAC name is acetic acid;3-chloropropane-1,2-diol.

Molecular Properties

Compound Nameacetic acid;3-chloropropane-1,2-diol
PubChem CID71360142
Molecular FormulaC5H11ClO4
Molecular Weight170.59 g/mol
Exact Mass170.03
IUPAC Nameacetic acid;3-chloropropane-1,2-diol
SMILESCC(=O)O.OCC(O)CCl
InChIInChI=1S/C3H7ClO2.C2H4O2/c4-1-3(6)2-5;1-2(3)4/h3,5-6H,1-2H2;1H3,(H,3,4)
InChIKeyKDRNUUNCAZHOOH-UHFFFAOYSA-N
XLogP-0.33
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.59
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-chloropropane-1,2-diol?
The IUPAC name of acetic acid;3-chloropropane-1,2-diol (CID 71360142) is acetic acid;3-chloropropane-1,2-diol.
What is the SMILES notation for acetic acid;3-chloropropane-1,2-diol?
The canonical SMILES for acetic acid;3-chloropropane-1,2-diol is CC(=O)O.OCC(O)CCl.
What is the InChIKey of acetic acid;3-chloropropane-1,2-diol?
The InChIKey is KDRNUUNCAZHOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7ClO2.C2H4O2/c4-1-3(6)2-5;1-2(3)4/h3,5-6H,1-2H2;1H3,(H,3,4).
What are the key properties of acetic acid;3-chloropropane-1,2-diol?
acetic acid;3-chloropropane-1,2-diol has a molecular weight of 170.59 g/mol, XLogP of -0.33, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-chloropropane-1,2-diol is sourced from PubChem (CID 71360142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).